logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04430622

 MMsINC code: MMs02388312
Type: Neutral
Formula: C18H22N12O6
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C)N(N=O)CCN(N=O)c1nc2N(C)C(=O)N(C)
C(=O)c2n1C)C
InChI:   InChI=1/C18H22N12O6/c1-23-9-11(25(3)17(33)27(5)13(9)31)19-15(23)29(21-35)7-8-30(22-36)16-20-12-10(24(16)2)14(32)28(6)18(34)26(12)4/h7-8H2,1-6H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=4.75376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.452 g/mol  logS: -3.44922  SlogP: 0.8314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128771  Sterimol/B1: 4.48008  Sterimol/B2: 4.76281  Sterimol/B3: 4.8535
  Sterimol/B4: 7.9748  Sterimol/L: 16.3025 
 
 Surface and Volume Properties
  Accessible surface: 707.363  Positive charged surface: 509.949  Negative charged surface: 197.414  Volume: 418
  Hydrophobic surface: 527.261  Hydrophilic surface: 180.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.